MMsINC Database Search


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MMsINC code: MMs00712889

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(CCC)c1ccc(cc1OC)C(=O)N

InChI:

InChI=1/C11H15NO3/c1-3-6-15-9-5-4-8(11(12)13)7-10(9)14-2/h4-5,7H,3,6H2,1-2H3,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5813 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -2.26674	SlogP: 1.5829	Reactive groups: 0

Topological Properties
Globularity: 0.0207574	Sterimol/B1: 2.37769	Sterimol/B2: 2.37943	Sterimol/B3: 3.73315
Sterimol/B4: 6.57588	Sterimol/L: 13.9237

Surface and Volume Properties
Accessible surface: 444.921	Positive charged surface: 319.995	Negative charged surface: 124.926	Volume: 208.375
Hydrophobic surface: 304.714	Hydrophilic surface: 140.207

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.